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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 142 20

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 33 9

  3. ExampleNotebooks ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    Jupyter Notebook 39 4

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 33 11

  5. kartograf kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    Python 25 3

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 13

Repositories

Showing 10 of 39 repositories
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 12 0 Updated Nov 26, 2024
  • kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 25 MIT 3 13 3 Updated Nov 26, 2024
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 33 MIT 9 86 19 Updated Nov 26, 2024
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    OpenFreeEnergy/alchemiscale-fah’s past year of commit activity
    Python 2 MIT 0 9 2 Updated Nov 26, 2024
  • alchemiscale.org-deployment Public

    deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

    OpenFreeEnergy/alchemiscale.org-deployment’s past year of commit activity
    Dockerfile 0 MIT 0 2 0 Updated Nov 26, 2024
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 33 MIT 11 10 0 Updated Nov 25, 2024
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    OpenFreeEnergy/alchemiscale’s past year of commit activity
    Python 24 8 67 (3 issues need help) 12 Updated Nov 25, 2024
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 142 MIT 20 193 15 Updated Nov 25, 2024
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Nov 20, 2024
  • ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 39 MIT 4 33 3 Updated Nov 19, 2024
View all repositories